3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate

C21H20Cl2N2O6S4-2 — CID 20736034

About 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 20736034) has the molecular formula C21H20Cl2N2O6S4-2 and a molecular weight of 595.57 g/mol. Its IUPAC name is 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 20736034
• Molecular Formula: C21H20Cl2N2O6S4-2
• Molecular Weight: 595.57 g/mol
• Exact Mass: 593.96
• IUPAC Name: 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1/C(=C/C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21
• InChI: InChI=1S/C21H22Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h3-6,11-13,20H,1-2,7-10H2,(H,26,27,28)(H,29,30,31)/p-2/b21-13-
• InChIKey: IJZFSQZTQUPNJQ-BKUYFWCQSA-L
• XLogP: 4.56
• TPSA: 120.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 20736034) is 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C/C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is IJZFSQZTQUPNJQ-BKUYFWCQSA-L. The full InChI is InChI=1S/C21H22Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h3-6,11-13,20H,1-2,7-10H2,(H,26,27,28)(H,29,30,31)/p-2/b21-13-.

What are the key properties of 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 595.57 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-2H-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20736034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).